N-Deethylaconine
PubChem CID: 123132013
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| Compound Synonyms | N-Deethylaconine, CHEBI:132643, 1alpha,16beta-dimethoxy-4-(methoxymethyl)aconitane-6alpha,8,14alpha-triol, (1alpha,6alpha,14alpha,16beta)-1,16-dimethoxy-4-(methoxymethyl)aconitane-6,8,14-triol |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C22H35NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDABPTYWNOHVBF-NIAAMCKKSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | N-Deethylaconine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 409.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 409.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5543426000000007 |
| Inchi | InChI=1S/C22H35NO6/c1-27-9-20-5-4-13(29-3)22-11-6-10-12(28-2)7-21(26,14(11)16(10)24)15(17(25)18(20)22)19(22)23-8-20/h10-19,23-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16+,17+,18-,19?,20+,21-,22+/m1/s1 |
| Smiles | COC[C@@]12CC[C@@H]([C@@]34[C@@H]1[C@H]([C@@H](C3NC2)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients